inputformat
'Towhee'
ensemble
'nvt'
temperature
336.0d0
nmolty
4
nmolectyp
1 1 1 1
numboxes
1
stepstyle
'cycles'
nstep
1
printfreq 
1   
blocksize 
2000
moviefreq
100000
backupfreq  
1000
runoutput
'full'
pdb_output_freq
100000
pressurefreq
20
trmaxdispfreq
1000
volmaxdispfreq
1000
potentialstyle
'internal'
ffnumber
1
ff_filename
/towheebase/ForceFields/towhee_ff_Shukla1987
classical_potential
'Lennard-Jones'       
classical_mixrule
'Shukla'
lshift
.false.
ltailc
.true.
rmin  
1.0d0 
rcut  
10.0d0
rcutin 
10.0d0 
electrostatic_form
'none'
linit   
T
initboxtype
'dimensions'
initstyle
'full cbmc' 'full cbmc' 'full cbmc' 'full cbmc'
initlattice
'simple cubic' 'simple cubic' 'simple cubic' 'simple cubic'
initmol
1 1 1 1
inix iniy iniz
8    8    7   
hmatrix
30.0d0 0.0d0 0.0d0
0.0d0 30.0d0 0.0d0
0.0d0 0.0d0 30.0d0
pmtracm
1.0d0	  
          pmtcmt
          0.25d0 0.5d0 0.75d0 1.0d0
          rmtrac
          0.5d0 
          tatrac
          0.5d0
#Xe
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'Shukla1987'
charge_assignment
'none'
unit ntype
1    'Xe'
vibration
0
improper torsion
0
#(CH4)
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'Shukla1987'
charge_assignment
'none'
unit ntype
1    'CH4'
vibration
0
improper torsion
0
#(Ar)
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'Shukla1987'
charge_assignment
'none'
unit ntype
1    'Ar'
vibration
0
improper torsion
0
#(Kr)
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'Shukla1987'
charge_assignment
'none'
unit ntype
1    'Kr'
vibration
0
improper torsion
0
